(6S,7S,7aS)-7-cyclopropyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C11H16FNO2 — CID 118414441

IUPAC(6S,7S,7aS)-7-cyclopropyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@@H]2[C@H](C3CC3)[C@H](F)C(=O)N21
InChIInChI=1S/C11H16FNO2/c1-11(2)13-7(5-15-11)8(6-3-4-6)9(12)10(13)14/h6-9H,3-5H2,1-2H3/t7-,8+,9+/m1/s1
InChIKeyVSZYBQNXNUWJOC-VGMNWLOBSA-N
MW213.25 g/mol
LogP1.33
Rot. Bonds1

About (6S,7S,7aS)-7-cyclopropyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

(6S,7S,7aS)-7-cyclopropyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414441) has the molecular formula C11H16FNO2 and a molecular weight of 213.25 g/mol. Its IUPAC name is (6S,7S,7aS)-7-cyclopropyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(6S,7S,7aS)-7-cyclopropyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414441
Molecular FormulaC11H16FNO2
Molecular Weight213.25 g/mol
Exact Mass213.12
IUPAC Name(6S,7S,7aS)-7-cyclopropyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@@H]2[C@H](C3CC3)[C@H](F)C(=O)N21
InChIInChI=1S/C11H16FNO2/c1-11(2)13-7(5-15-11)8(6-3-4-6)9(12)10(13)14/h6-9H,3-5H2,1-2H3/t7-,8+,9+/m1/s1
InChIKeyVSZYBQNXNUWJOC-VGMNWLOBSA-N
XLogP1.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S,7S,7aS)-7-cyclopropyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (6S,7S,7aS)-7-cyclopropyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414441) is (6S,7S,7aS)-7-cyclopropyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (6S,7S,7aS)-7-cyclopropyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (6S,7S,7aS)-7-cyclopropyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC1(C)OC[C@@H]2[C@H](C3CC3)[C@H](F)C(=O)N21.
What is the InChIKey of (6S,7S,7aS)-7-cyclopropyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is VSZYBQNXNUWJOC-VGMNWLOBSA-N. The full InChI is InChI=1S/C11H16FNO2/c1-11(2)13-7(5-15-11)8(6-3-4-6)9(12)10(13)14/h6-9H,3-5H2,1-2H3/t7-,8+,9+/m1/s1.
What are the key properties of (6S,7S,7aS)-7-cyclopropyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(6S,7S,7aS)-7-cyclopropyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 213.25 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,7aS)-7-cyclopropyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118414441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).